Ligand |
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| Ligand Name: Suc-Ala-Ala-Pro-Phe-chloromethylketone | ||
| Canonical SMILES: C[C@H](NC(=O)CCC(O)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)CCl | ||
| Standard InChI: InChI=1S/C25H33ClN4O7/c1-15(27-21(32)10-11-22(33)34)23(35)28-16(2)25(37)30-12-6-9-19(30)24(36)29-18(20(31)14-26)13-17-7-4-3-5-8-17/h3-5,7-8,15-16,18-19H,6,9-14H2,1-2H3,(H,27,32)(H,28,35)(H,29,36)(H,33,34)/t15-,16-,18-,19-/m0/s1 | ||
| HET Code: K7J | PubChem: 10459843 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C25H33ClN4O7 | Mol. Weight: 536.2038 | logP: 0.387 |
| HBD: 4 | HBA: 6 | |
| #Rotatable Bonds: 13 | TPSA: 161.98 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Composite Reaction | HIS 57 | A | 70.45 | 5.97 | Halomethyl Carbonyl |  |
| Composite Reaction | SER 195 | A | 11.0 | - | Halomethyl Carbonyl | |
Binding Affinity |
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